2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid

C37H34Cl4N3O4+ — CID 20726675

IUPAC2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid
SMILESCCN1CCCc2cc3c4oc5cc6c(cc5c(-c5c(Cl)c(Cl)c(Cl)c(Cl)c5C(=O)O)c-4c(=O)[n+](C)c3cc21)C(C)=CC(C)(C)N6CC
InChIInChI=1S/C37H33Cl4N3O4/c1-7-43-11-9-10-18-12-20-23(14-22(18)43)42(6)35(45)29-26(27-28(36(46)47)31(39)33(41)32(40)30(27)38)21-13-19-17(3)16-37(4,5)44(8-2)24(19)15-25(21)48-34(20)29/h12-16H,7-11H2,1-6H3/p+1
InChIKeyRRVVNQPVUZMEOJ-UHFFFAOYSA-O
MW726.51 g/mol
LogP9.65
Rot. Bonds4

About 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid

2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid (PubChem CID 20726675) has the molecular formula C37H34Cl4N3O4+ and a molecular weight of 726.51 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid
PubChem CID20726675
Molecular FormulaC37H34Cl4N3O4+
Molecular Weight726.51 g/mol
Exact Mass724.13
IUPAC Name2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid
SMILESCCN1CCCc2cc3c4oc5cc6c(cc5c(-c5c(Cl)c(Cl)c(Cl)c(Cl)c5C(=O)O)c-4c(=O)[n+](C)c3cc21)C(C)=CC(C)(C)N6CC
InChIInChI=1S/C37H33Cl4N3O4/c1-7-43-11-9-10-18-12-20-23(14-22(18)43)42(6)35(45)29-26(27-28(36(46)47)31(39)33(41)32(40)30(27)38)21-13-19-17(3)16-37(4,5)44(8-2)24(19)15-25(21)48-34(20)29/h12-16H,7-11H2,1-6H3/p+1
InChIKeyRRVVNQPVUZMEOJ-UHFFFAOYSA-O
XLogP9.65
TPSA77.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.51
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid (CID 20726675) is 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid is CCN1CCCc2cc3c4oc5cc6c(cc5c(-c5c(Cl)c(Cl)c(Cl)c(Cl)c5C(=O)O)c-4c(=O)[n+](C)c3cc21)C(C)=CC(C)(C)N6CC.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
The InChIKey is RRVVNQPVUZMEOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H33Cl4N3O4/c1-7-43-11-9-10-18-12-20-23(14-22(18)43)42(6)35(45)29-26(27-28(36(46)47)31(39)33(41)32(40)30(27)38)21-13-19-17(3)16-37(4,5)44(8-2)24(19)15-25(21)48-34(20)29/h12-16H,7-11H2,1-6H3/p+1.
What are the key properties of 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid?
2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid has a molecular weight of 726.51 g/mol, XLogP of 9.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(8,22-diethyl-12,19,21,21-tetramethyl-13-oxo-26-oxa-8,22-diaza-12-azoniahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1,3,9,11,14,16,18(23),19,24-nonaen-15-yl)benzoic acid is sourced from PubChem (CID 20726675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).